CID 46173991

Cyclo-dopa glucuronosyl glucoside

Structural Information

Molecular Formula
C21H27NO15
SMILES
C1[C@H](NC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)C(=O)O
InChI
InChI=1S/C21H27NO15/c23-4-10-11(25)13(27)17(37-20-15(29)12(26)14(28)16(36-20)19(32)33)21(35-10)34-9-2-5-1-7(18(30)31)22-6(5)3-8(9)24/h2-3,7,10-17,20-29H,1,4H2,(H,30,31)(H,32,33)/t7-,10+,11+,12-,13-,14-,15+,16-,17+,20-,21+/m0/s1
InChIKey
NSZZLJRPLSVZFT-RZVKFFEFSA-N
Compound name
(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

533.13806 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.14534 216.1
[M+Na]+ 556.12728 216.6
[M-H]- 532.13078 210.1
[M+NH4]+ 551.17188 215.8
[M+K]+ 572.10122 217.9
[M+H-H2O]+ 516.13532 205.5
[M+HCOO]- 578.13626 218.0
[M+CH3COO]- 592.15191 222.5
[M+Na-2H]- 554.11273 232.2
[M]+ 533.13751 218.0
[M]- 533.13861 218.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.